Inter-Coulombic decay (ICD) resonances in the photoionization of Cl@C60 endofullerene molecule are calculated using a perturbative density functional theory (DFT) method. This is first ICD study an open shell atom fullerene cage. Three classes probed: (i) Cl inner vacancies decaying through C60 outer continua, (ii) and (iii) either system continua Cl-C60 hybrid levels, Auger-ICD resonances. Com...

We theoretically studied the electronic and electrical properties of metallic and semiconducting peapods with encapsulated C60 (C60@CNT) as a function of the carbon nanotube (CNT) diameter. For exothermic peapods (CNT diameter > 11.8 Å), only minor changes, ascribed to a small structural deformation of the nanotube walls, were observed. These include a small electron charge transfer (less than ...

Eisenia fetida was used as a model terrestrial organism to assess the potential ecotoxicity of molecular pristine C60 in soil. Reproduction (assessed by counting cocoon numbers) was hindered only at very high C60 concentrations (5% by weight), and C60 (up to 1%) was not avoided and did not hinder earthworm growth. This suggests that E. fetida is unlikely to experience acute toxicity as a result...

We report on the synthesis of well-defined thermoresponsive water-soluble diblock copolymer and homopolymers functionalized with controlled numbers of C60 moieties at predetermined positions via the combination of atom transfer radical polymerization (ATRP) and click chemistry. Azide-containing polymer precursors including monoazide-terminated and R,R-diazide-terminated poly(N-isopropylacrylami...

Partition and localization of C60 and its derivative C60(OH)18-22 in lipid membranes and their impact on mitochondrial activity were studied, attempting to correlate those events with fullerene characteristics (size, surface chemistry, and surface charge). Fluorescence quenching studies suggested that C60(OH)18-22 preferentially populated the outer regions of the bilayer, whereas C60 preferred ...

The chlorination of singly and multiply charged C60 cations has been investigated with the selected-ion flow tube technique. Observations are reported for the reactions of C60 , C60 21 and C60 z31 with Cl2, CCl4, CDCl3, CH2Cl2 and CH3Cl at room temperature (295 6 2 K) in helium at a total pressure of 0.35 6 0.02 Torr. C60 z1 and C60 21 were observed not to chlorinate, or react in any other way,...

Fullerene C60, a unique sphere-shaped molecule consisting of carbon, has been proved to have inhibitory effects on many diseases. However, the applications of C60 in medicine have been severely hindered by its complete insolubility in water and low solubility in almost all organic solvents. In this study, the water-soluble C60 derivatives and the C60 binding protein's structures were collected ...

Small Nim(C60)n clusters with n1m<4 are studied using the tight-binding molecular-dynamics method generalized to treat heteronuclear systems. Our results confirm recent experimental deduction of the bonding behavior of Ni towards C60 . The direction of the charge transfer is found to depend on the geometry of the Nim(C60)n cluster. Furthermore, the present results reveal a striking dissimilarit...

We have developed a new method of application of C60 to cultured cells that does not require water-solubilization techniques. Normal and malignant cells take-up C60 and the inherent photoluminescence of C60 is detected within multiple cell lines. Treatment of cells with up to 200 microg/ml (200 ppm) of C60 does not alter morphology, cytoskeletal organization, cell cycle dynamics nor does it inh...

The electrical and structural behavior of uniformly mixed films of boron subphthalocyanine chloride (SubPc) and C60 and their performance in organic photovoltaic cells is explored. Device performance shows a strong dependence on active-layer donor–acceptor composition, and peak efficiency is realized at 80 wt.% C60. The origin of this C60-rich optimum composition is elucidated in terms of morph...